| Molecule Type | heteromolecule |
| Residue Name (RNME) | NNPA |
| Formula | C13H14FN3O |
| IUPAC InChI Key | GJKAEHDZZWMUDS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C13H14FN3O/c1-8-11(13(15-2)17(3)16-8)12(18)9-6-4-5-7-10(9)14/h4-7,15H,1-3H3 |
| IUPAC Name | (1,3-dimethyl-5-methylaminopyrazol-4-yl)-(2-fluorophenyl)methanone |
| Common Name | [1,3-Dimethyl-5-(methylamino)-1H-pyrazol-4-yl](2-fluorophenyl)methanone |
| Canonical SMILES (Daylight) | CNc1n(C)nc(c1C(=O)c1ccccc1F)C |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 199673 |
| ChemSpider ID | 38320 |
| ChEMBL ID | 42421 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 34 days, 22:59:59 (hh:mm:ss) |
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